1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H20FN5O2S — CID 4563166

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCN(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C17H20FN5O2S/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26)
InChIKeyDDQVJAYWVUNWOL-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.38
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4563166) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4563166
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCN(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)CC1
InChIInChI=1S/C17H20FN5O2S/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26)
InChIKeyDDQVJAYWVUNWOL-UHFFFAOYSA-N
XLogP1.38
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
1-[(2R)-butan-2-yl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 938429
6-hydroxy-1-(3-methylphenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 1397512
6-hydroxy-1-(4-iodophenyl)-5-[(4-methylpiperazin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 1396805
5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135504610
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135421004
1-(4-fluorophenyl)-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135420673
[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 4563166) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CN1CCN(N=Cc2c(O)n(Cc3ccc(F)cc3)c(=S)[nH]c2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DDQVJAYWVUNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c1-21-6-8-22(9-7-21)19-10-14-15(24)20-17(26)23(16(14)25)11-12-2-4-13(18)5-3-12/h2-5,10,25H,6-9,11H2,1H3,(H,20,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 377.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).